9-bromo-6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one

C16H13BrO2 — CID 10032005

IUPAC9-bromo-6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
SMILESCOc1ccc2c(c1)C(Br)Cc1ccccc1C2=O
InChIInChI=1S/C16H13BrO2/c1-19-11-6-7-13-14(9-11)15(17)8-10-4-2-3-5-12(10)16(13)18/h2-7,9,15H,8H2,1H3
InChIKeySTXYOOLSDCNTHT-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.92
Rot. Bonds1

About 9-bromo-6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one

9-bromo-6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one (PubChem CID 10032005) has the molecular formula C16H13BrO2 and a molecular weight of 317.18 g/mol. Its IUPAC name is 9-bromo-6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one.

Molecular Properties

Compound Name9-bromo-6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
PubChem CID10032005
Molecular FormulaC16H13BrO2
Molecular Weight317.18 g/mol
Exact Mass316.01
IUPAC Name9-bromo-6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
SMILESCOc1ccc2c(c1)C(Br)Cc1ccccc1C2=O
InChIInChI=1S/C16H13BrO2/c1-19-11-6-7-13-14(9-11)15(17)8-10-4-2-3-5-12(10)16(13)18/h2-7,9,15H,8H2,1H3
InChIKeySTXYOOLSDCNTHT-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
The IUPAC name of 9-bromo-6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one (CID 10032005) is 9-bromo-6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one.
What is the SMILES notation for 9-bromo-6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
The canonical SMILES for 9-bromo-6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one is COc1ccc2c(c1)C(Br)Cc1ccccc1C2=O.
What is the InChIKey of 9-bromo-6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
The InChIKey is STXYOOLSDCNTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO2/c1-19-11-6-7-13-14(9-11)15(17)8-10-4-2-3-5-12(10)16(13)18/h2-7,9,15H,8H2,1H3.
What are the key properties of 9-bromo-6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
9-bromo-6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one has a molecular weight of 317.18 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one is sourced from PubChem (CID 10032005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).